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Core Level Orbital Interactions and Fast Ion Conduction

Published online by Cambridge University Press:  25 February 2011

M. Oliveria  and
K. H. Johnson
M. Oliveria
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139
K. H. Johnson
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139
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Abstract

Although there has been much success in theoretical modelling of fast ion conductors with molecular dynamics simulations, there has been less attention paid to development of a chemical understanding of fast ion conduction. In this paper we explore the importance of core level interactions and the role that they play in constructing high diffusivity paths in solids. In particular, we have carried out molecular orbital calculations (using the self-consistent-field X-alpha scattered-wave method) on AgI clusters to examine the orbital interactions of the filled Ag 4d level. We hypothesize that it is the interaction of the d electrons that is responsible for fast ion conduction in AgI and other Ag and Cu binary fast ion conductors. The results of these calculations will be compared with other electronic structure calculations and XPS data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 293: Symposium U – Solid State Ionics III , 1992 , 207
Copyright
Copyright © Materials Research Society 1993

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